#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:45:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179346 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/43/4324352.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4324352
loop_
_publ_author_name
'Geng Bang Jin'
'S. Skanthakumar'
'Richard G. Haire'
'L. Soderholm'
'James A. Ibers'
_publ_section_title
;
 Syntheses, Structures, and Magnetic Properties of Np3S5 and Np3Se5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1084
_journal_page_last               1088
_journal_paper_doi               10.1021/ic101915x
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'Np3 Se5'
_chemical_formula_sum            'Np3 Se5'
_chemical_formula_weight         1105.80
_chemical_name_common            'Neptunium selenide'
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2863(5)
_cell_length_b                   8.3499(4)
_cell_length_c                   7.7583(3)
_cell_measurement_reflns_used    8891
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.85
_cell_measurement_theta_min      2.95
_cell_volume                     795.92(6)
_computing_cell_refinement       'APEX2 v2.0-2 (Bruker, 2005)'
_computing_data_collection       'APEX2 v2.1-4 (Bruker, 2007)'
_computing_data_reduction        'SAINT version 7.23a (Bruker, 2005)'
_computing_molecular_graphics    'CrystalMaker for Windows ver. 2.0.6 (2008)'
_computing_publication_material  'SHELXTL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13778
_diffrn_reflns_theta_full        33.91
_diffrn_reflns_theta_max         33.91
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    61.639
_exptl_absorpt_correction_T_max  0.1655
_exptl_absorpt_correction_T_min  0.0276
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'faces indexed'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    9.228
_exptl_crystal_description       prism
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.037
_refine_diff_density_max         1.963
_refine_diff_density_min         -2.030
_refine_diff_density_rms         0.461
_refine_ls_extinction_coef       0.00137(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.863
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.863
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 

 [1.00000+0.00000exp(0.00(sinθ/λ)²)]/ 

   [σ²(Fo²)+0.0000+0.0000*P+(0.0101P)²+0.0000sinθ/λ] 

 where P = 1.00000Fo² + 0.00000Fc² 

;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0474
_reflns_number_gt                1625
_reflns_number_total             1668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101915x_si_001_2.cif
_cod_data_source_block           Np3Se5
_cod_database_code               4324352
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Np1 Np 0.322374(14) 0.000535(18) 0.02772(2) 0.00462(6) Uani 1 1 d .
Np2 Np 0.007580(18) 0.2500 0.07379(3) 0.00416(6) Uani 1 2 d S
Se1 Se 0.09492(4) 0.54357(5) 0.16794(6) 0.00523(9) Uani 1 1 d .
Se2 Se 0.00117(5) 0.2500 0.45737(8) 0.00512(11) Uani 1 2 d S
Se3 Se 0.18611(5) 0.2500 0.83135(8) 0.00522(12) Uani 1 2 d S
Se4 Se 0.28427(5) 0.2500 0.30657(8) 0.00486(11) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Np Np -11.4937 4.1493 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Se1 Np1 Se4 72.492(15) 8_655 2_554
Se1 Np1 Se1 131.654(13) 8_655 7_565
Se4 Np1 Se1 73.593(15) 2_554 7_565
Se1 Np1 Se2 72.949(15) 8_655 6_656
Se4 Np1 Se2 144.717(18) 2_554 6_656
Se1 Np1 Se2 137.796(14) 7_565 6_656
Se1 Np1 Se4 129.345(13) 8_655 .
Se4 Np1 Se4 144.688(8) 2_554 .
Se1 Np1 Se4 71.627(14) 7_565 .
Se2 Np1 Se4 67.252(15) 6_656 .
Se1 Np1 Se2 71.052(15) 8_655 2_554
Se4 Np1 Se2 74.420(15) 2_554 2_554
Se1 Np1 Se2 129.482(13) 7_565 2_554
Se2 Np1 Se2 87.888(6) 6_656 2_554
Se4 Np1 Se2 134.764(17) . 2_554
Se1 Np1 Se3 68.992(15) 8_655 1_554
Se4 Np1 Se3 87.211(13) 2_554 1_554
Se1 Np1 Se3 75.964(14) 7_565 1_554
Se2 Np1 Se3 87.017(13) 6_656 1_554
Se4 Np1 Se3 78.733(14) . 1_554
Se2 Np1 Se3 139.442(18) 2_554 1_554
Se1 Np1 Se3 142.006(13) 8_655 2_554
Se4 Np1 Se3 87.151(13) 2_554 2_554
Se1 Np1 Se3 67.632(14) 7_565 2_554
Se2 Np1 Se3 116.857(16) 6_656 2_554
Se4 Np1 Se3 85.285(13) . 2_554
Se2 Np1 Se3 72.734(15) 2_554 2_554
Se3 Np1 Se3 143.273(11) 1_554 2_554
Se1 Np2 Se1 124.19(2) . 7_565
Se1 Np2 Se1 151.805(13) . 3_545
Se1 Np2 Se1 78.999(14) 7_565 3_545
Se1 Np2 Se1 78.999(14) . 5_565
Se1 Np2 Se1 151.804(13) 7_565 5_565
Se1 Np2 Se1 74.689(19) 3_545 5_565
Se1 Np2 Se3 82.978(12) . 1_554
Se1 Np2 Se3 82.977(12) 7_565 1_554
Se1 Np2 Se3 84.653(15) 3_545 1_554
Se1 Np2 Se3 84.653(15) 5_565 1_554
Se1 Np2 Se4 106.383(12) . 6_556
Se1 Np2 Se4 106.383(12) 7_565 6_556
Se1 Np2 Se4 77.978(14) 3_545 6_556
Se1 Np2 Se4 77.978(14) 5_565 6_556
Se3 Np2 Se4 158.079(19) 1_554 6_556
Se1 Np2 Se2 75.343(11) . .
Se1 Np2 Se2 75.344(11) 7_565 .
Se1 Np2 Se2 130.395(12) 3_545 .
Se1 Np2 Se2 130.395(12) 5_565 .
Se3 Np2 Se2 132.128(19) 1_554 .
Se4 Np2 Se2 69.793(18) 6_556 .
Np2 Se1 Np2 101.001(14) . 5_565
Np2 Se1 Np1 105.719(15) . 8_666
Np2 Se1 Np1 147.042(17) 5_565 8_666
Np2 Se1 Np1 98.933(14) . 7_565
Np2 Se1 Np1 104.252(15) 5_565 7_565
Np1 Se1 Np1 90.408(12) 8_666 7_565
Np2 Se2 Np1 93.287(16) . 6_556
Np2 Se2 Np1 93.287(16) . 4_455
Np1 Se2 Np1 86.875(16) 6_556 4_455
Np2 Se2 Np1 99.176(16) . 8_666
Np1 Se2 Np1 167.53(2) 6_556 8_666
Np1 Se2 Np1 92.113(6) 4_455 8_666
Np2 Se2 Np1 99.176(16) . 2
Np1 Se2 Np1 92.113(6) 6_556 2
Np1 Se2 Np1 167.53(2) 4_455 2
Np1 Se2 Np1 86.197(16) 8_666 2
Np2 Se3 Np1 95.208(17) 1_556 7_566
Np2 Se3 Np1 95.208(17) 1_556 1_556
Np1 Se3 Np1 85.242(17) 7_566 1_556
Np2 Se3 Np1 117.475(16) 1_556 2
Np1 Se3 Np1 146.88(2) 7_566 2
Np1 Se3 Np1 86.486(7) 1_556 2
Np2 Se3 Np1 117.475(16) 1_556 8_666
Np1 Se3 Np1 86.486(7) 7_566 8_666
Np1 Se3 Np1 146.88(2) 1_556 8_666
Np1 Se3 Np1 83.157(17) 2 8_666
Np2 Se4 Np1 103.295(17) 6_656 8_666
Np2 Se4 Np1 103.295(17) 6_656 2
Np1 Se4 Np1 88.197(18) 8_666 2
Np2 Se4 Np1 94.715(16) 6_656 .
Np1 Se4 Np1 161.86(2) 8_666 .
Np1 Se4 Np1 89.797(5) 2 .
Np2 Se4 Np1 94.716(16) 6_656 7_565
Np1 Se4 Np1 89.797(5) 8_666 7_565
Np1 Se4 Np1 161.86(2) 2 7_565
Np1 Se4 Np1 86.522(18) . 7_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Np1 Se1 2.9922(5) 8_655
Np1 Se4 3.0062(5) 2_554
Np1 Se1 3.0214(5) 7_565
Np1 Se2 3.0295(5) 6_656
Np1 Se4 3.0395(5) .
Np1 Se2 3.0617(5) 2_554
Np1 Se3 3.0761(5) 1_554
Np1 Se3 3.1522(5) 2_554
Np2 Se1 2.7738(5) .
Np2 Se1 2.7738(5) 7_565
Np2 Se1 2.8415(5) 3_545
Np2 Se1 2.8415(5) 5_565
Np2 Se3 2.8895(7) 1_554
Np2 Se4 2.8964(7) 6_556
Np2 Se2 2.9770(7) .
Se1 Np2 2.8415(5) 5_565
Se1 Np1 2.9921(5) 8_666
Se1 Np1 3.0214(5) 7_565
Se2 Np1 3.0296(5) 6_556
Se2 Np1 3.0296(5) 4_455
Se2 Np1 3.0617(5) 8_666
Se2 Np1 3.0617(5) 2
Se3 Np2 2.8895(7) 1_556
Se3 Np1 3.0762(5) 7_566
Se3 Np1 3.0762(5) 1_556
Se3 Np1 3.1522(5) 2
Se3 Np1 3.1522(5) 8_666
Se4 Np2 2.8964(7) 6_656
Se4 Np1 3.0061(5) 8_666
Se4 Np1 3.0061(5) 2
Se4 Np1 3.0395(5) 7_565
